Merge pull request #35 from molssi-seamm/dev

Fixing issue making the Docker image in the release.
molssi-seamm · Jun 21, 2024 · d38e30c · d38e30c
2 parents 065e582 + 54acd76
commit d38e30c
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diff --git a/HISTORY.rst b/HISTORY.rst
@@ -1,6 +1,9 @@
 =======
 History
 =======
+2024.6.21.1 -- Internal release for Docker
+    * There was an internal issue creating the Docker image.
+
 2024.6.21 -- Switching to RDKit for SMILES
     * Using RDKit for SMILES since we found some issues with OpenBabel, and also the
       atom typing uses RDKit, so this is more compatible.

diff --git a/devtools/docker/Dockerfile b/devtools/docker/Dockerfile
@@ -1,6 +1,6 @@
 FROM molssi/mamba141
 
-COPY ./environment.yml /root/environment.yml
+COPY ./docker__step/data/seamm-packmol.yml /root/environment.yml
 
 RUN mamba env update -f /root/environment.yml
 

diff --git a/packmol_step/data/seamm-packmol.yml b/packmol_step/data/seamm-packmol.yml
@@ -4,4 +4,4 @@ channels:
 dependencies:
   - python
     # Executables, etc.
-  - packmol==20.2.2
+  - packmol